tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium

C27H42N7O6+ — CID 118041553

IUPACtris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium
SMILESC#CC[N+](CCCN1C(=O)NC(C)(C)C1=O)(CCCN1C(=O)NC(C)(C)C1=O)CCCN1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C27H41N7O6/c1-8-15-34(16-9-12-31-19(35)25(2,3)28-22(31)38,17-10-13-32-20(36)26(4,5)29-23(32)39)18-11-14-33-21(37)27(6,7)30-24(33)40/h1H,9-18H2,2-7H3,(H2-,28,29,30,38,39,40)/p+1
InChIKeyAVRWPLRKXWGMGR-UHFFFAOYSA-O
MW560.68 g/mol
LogP0.60
Rot. Bonds13

About tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium

tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium (PubChem CID 118041553) has the molecular formula C27H42N7O6+ and a molecular weight of 560.68 g/mol. Its IUPAC name is tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium.

Molecular Properties

Compound Nametris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium
PubChem CID118041553
Molecular FormulaC27H42N7O6+
Molecular Weight560.68 g/mol
Exact Mass560.32
IUPAC Nametris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium
SMILESC#CC[N+](CCCN1C(=O)NC(C)(C)C1=O)(CCCN1C(=O)NC(C)(C)C1=O)CCCN1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C27H41N7O6/c1-8-15-34(16-9-12-31-19(35)25(2,3)28-22(31)38,17-10-13-32-20(36)26(4,5)29-23(32)39)18-11-14-33-21(37)27(6,7)30-24(33)40/h1H,9-18H2,2-7H3,(H2-,28,29,30,38,39,40)/p+1
InChIKeyAVRWPLRKXWGMGR-UHFFFAOYSA-O
XLogP0.60
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium?
The IUPAC name of tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium (CID 118041553) is tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium.
What is the SMILES notation for tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium?
The canonical SMILES for tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium is C#CC[N+](CCCN1C(=O)NC(C)(C)C1=O)(CCCN1C(=O)NC(C)(C)C1=O)CCCN1C(=O)NC(C)(C)C1=O.
What is the InChIKey of tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium?
The InChIKey is AVRWPLRKXWGMGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H41N7O6/c1-8-15-34(16-9-12-31-19(35)25(2,3)28-22(31)38,17-10-13-32-20(36)26(4,5)29-23(32)39)18-11-14-33-21(37)27(6,7)30-24(33)40/h1H,9-18H2,2-7H3,(H2-,28,29,30,38,39,40)/p+1.
What are the key properties of tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium?
tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium has a molecular weight of 560.68 g/mol, XLogP of 0.60, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-prop-2-ynylazanium is sourced from PubChem (CID 118041553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).